57 lines
1.8 KiB
C++
57 lines
1.8 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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// clang-format off
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PairStyle(tip4p/long,PairTIP4PLong);
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// clang-format on
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#else
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#ifndef LMP_PAIR_TIP4P_LONG_H
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#define LMP_PAIR_TIP4P_LONG_H
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#include "pair_coul_long.h"
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namespace LAMMPS_NS {
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class PairTIP4PLong : public PairCoulLong {
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public:
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PairTIP4PLong(class LAMMPS *);
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~PairTIP4PLong() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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void write_restart_settings(FILE *fp) override;
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void read_restart_settings(FILE *fp) override;
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void *extract(const char *, int &) override;
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double memory_usage() override;
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protected:
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int typeH, typeO; // atom types of TIP4P water H and O atoms
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int typeA, typeB; // angle and bond types of TIP4P water
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double alpha; // geometric constraint parameter for TIP4P
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int nmax; // info on off-oxygen charge sites
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int **hneigh; // 0,1 = indices of 2 H associated with O
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// 2 = 0 if site loc not yet computed, 1 if yes
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double **newsite; // locations of charge sites
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void compute_newsite(double *, double *, double *, double *);
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};
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} // namespace LAMMPS_NS
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#endif
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#endif
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